3-amino-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 701283
• 分子式: C14H22N2O2S
• 平均质量: 282.40168
• 单一同位素质量: 282.14019895
• SMILES: C1(C(=O)O)(CN(Cc2sc(cc2)CC(C)C)CC1)N
• Canonical SMILES: CC(Cc1ccc(s1)CN1CCC(C1)(N)C(=O)O)C
• InChI: InChI=1S/C14H22N2O2S/c1-10(2)7-11-3-4-12(19-11)8-16-6-5-14(15,9-16)13(17)18/h3-4,10H,5-9,15H2,1-2H3,(H,17,18)
• InChIKey: SMCDVEJIYVYCCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-[(5-isobutyl-2-thienyl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.9624816
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1911318
• LogD (pH = 7.4): 0.00867741
• Log P: 0.006052082
• 摩尔折射率: 76.8613 cm^3
• 极化性: 30.157679 Å^3
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -5.48
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 5